Information card for entry 7101527

Structure parameters

• Formula: C66 H56 N2 O4 S2
• Calculated formula: C66 H56 N2 O4 S2
• Title of publication: S-heterocyclic annelated perylene bisimide:synthesis and co-crystal with pyrene
• Authors of publication: Zhaohui Wang; Caiming Liu; Hualei Qian
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 44
• a: 8.317 ± 0.003 Å
• b: 11.425 ± 0.004 Å
• c: 15.518 ± 0.005 Å
• α: 106.441 ± 0.005°
• β: 104.475 ± 0.006°
• γ: 94.316 ± 0.006°
• Cell volume: 1352.3 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1418
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No